compound 33 [PMID: 19364658]   Click here for help

GtoPdb Ligand ID: 8163

Compound class: Synthetic organic
Comment: Compound 33 is a small molecule analogue designed and assessed for inhibitory activity against mitogen activated protein kinase-activated protein kinase 2 (MK2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 134.41
Molecular weight 338.1
XLogP 0.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cccc(c1)C(C(=O)N)NC1=C(C(=O)C1=O)Nc1ccncc1
Isomeric SMILES Oc1cccc(c1)C(C(=O)N)NC1=C(C(=O)C1=O)Nc1ccncc1
InChI InChI=1S/C17H14N4O4/c18-17(25)12(9-2-1-3-11(22)8-9)21-14-13(15(23)16(14)24)20-10-4-6-19-7-5-10/h1-8,12,21-22H,(H2,18,25)(H,19,20)
InChI Key GPXKVULNYYNGDP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-(3-hydroxyphenyl)acetamide
Database Links Click here for help
ChEMBL Ligand CHEMBL511410
GtoPdb PubChem SID 249565843
PubChem CID 25207521
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